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66X
66X
表記:N-{(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl}-N'-{4-[(morpholin-4-yl)methyl]-3-(trifluoromethyl)phenyl}urea
組成式:C22 H28 F3 N7 O2
SMILES:C1C(CCN1c2ccnc(NC)n2)NC(Nc3cc(c(cc3)CN4CCOCC4)C(F)(F)F)=O
InChi:InChI=1S/C22H28F3N7O2/c1-26-20-27-6-4-19(30-20)32-7-5-17(14-32)29-21(33)28-16-3-2-15(18(12-16)22(23,24)25)13-31-8-10-34-11-9-31/h2-4,6,12,17H,5,7-11,13-14H2,1H3,(H,26,27,30)(H2,28,29,33)/t17-/m0/s1
定義日:2016-02-09
最終更新日:2016-04-15
公開日:2016-04-20
識別子（ID）:N-{(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl}-N'-{4-[(morpholin-4-yl)methyl]-3-(trifluoromethyl)phenyl}urea
5MV
5MV
表記:3-[[4-[(1~{S})-1-[3-[3,5-bis(chloranyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]phenyl]carbonylamino]propanoic acid
組成式:C32 H27 Cl2 N3 O4
SMILES:COc1ccc2cc(ccc2c1)c3cc(nn3[CH](C)c4ccc(cc4)C(=O)NCCC(O)=O)c5cc(Cl)cc(Cl)c5
InChi:InChI=1S/C32H27Cl2N3O4/c1-19(20-3-5-21(6-4-20)32(40)35-12-11-31(38)39)37-30(18-29(36-37)25-14-26(33)17-27(34)15-25)24-8-7-23-16-28(41-2)10-9-22(23)13-24/h3-10,13-19H,11-12H2,1-2H3,(H,35,40)(H,38,39)/t19-/m0/s1
定義日:2015-10-23
最終更新日:2016-04-15
公開日:2016-04-20
識別子（ID）:3-[[4-[(1~{S})-1-[3-[3,5-bis(chloranyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]phenyl]carbonylamino]propanoic acid
5NW
5NW
表記:N2-(2-Methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl)-N8-neopentylpyrido[3,4-d]pyrimidine-2,8-diamine
組成式:C23 H27 N7 O
SMILES:COc1cc(ccc1Nc2ncc3ccnc(NCC(C)(C)C)c3n2)c4cnn(C)c4
InChi:InChI=1S/C23H27N7O/c1-23(2,3)14-26-21-20-16(8-9-24-21)11-25-22(29-20)28-18-7-6-15(10-19(18)31-5)17-12-27-30(4)13-17/h6-13H,14H2,1-5H3,(H,24,26)(H,25,28,29)
定義日:2015-10-28
最終更新日:2016-04-15
公開日:2016-04-20
識別子（ID）:~{N}8-(2,2-dimethylpropyl)-~{N}2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
5O4
5O4
表記:4-(furan-3-yl)-3-phenyl-2~{H}-pyrazolo[4,3-c]pyridine
組成式:C16 H11 N3 O
SMILES:[nH]1nc2ccnc(c3cocc3)c2c1c4ccccc4
InChi:InChI=1S/C16H11N3O/c1-2-4-11(5-3-1)16-14-13(18-19-16)6-8-17-15(14)12-7-9-20-10-12/h1-10H,(H,18,19)
定義日:2015-10-29
最終更新日:2016-04-15
公開日:2016-04-20
識別子（ID）:4-(furan-3-yl)-3-phenyl-2~{H}-pyrazolo[4,3-c]pyridine
5O7
5O7
表記:~{N}-(2,4-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine
組成式:C19 H18 N6 O2
SMILES:COc1ccc(Nc2ncc3ccnc(c4cnn(C)c4)c3n2)c(OC)c1
InChi:InChI=1S/C19H18N6O2/c1-25-11-13(10-22-25)17-18-12(6-7-20-17)9-21-19(24-18)23-15-5-4-14(26-2)8-16(15)27-3/h4-11H,1-3H3,(H,21,23,24)
定義日:2015-10-29
最終更新日:2016-04-15
公開日:2016-04-20
識別子（ID）:~{N}-(2,4-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine
5OE
5OE
表記:~{N}-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine
組成式:C22 H20 N8 O
SMILES:COc1cc(ccc1Nc2ncc3ccnc(c4cnn(C)c4)c3n2)c5cnn(C)c5
InChi:InChI=1S/C22H20N8O/c1-29-12-16(10-25-29)14-4-5-18(19(8-14)31-3)27-22-24-9-15-6-7-23-20(21(15)28-22)17-11-26-30(2)13-17/h4-13H,1-3H3,(H,24,27,28)
定義日:2015-10-29
最終更新日:2016-04-15
公開日:2016-04-20
識別子（ID）:~{N}-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine
5OQ
5OQ
表記:~{N}-(2,4-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine
組成式:C21 H20 N4 O2
SMILES:COc1ccc(Nc2cc3c(cccc3c4cnn(C)c4)cn2)c(OC)c1
InChi:InChI=1S/C21H20N4O2/c1-25-13-15(12-23-25)17-6-4-5-14-11-22-21(10-18(14)17)24-19-8-7-16(26-2)9-20(19)27-3/h4-13H,1-3H3,(H,22,24)
定義日:2015-10-30
最終更新日:2016-04-15
公開日:2016-04-20
識別子（ID）:~{N}-(2,4-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine
S0W
S0W
表記:3-(4-CHLOROPHENYL)PROPANOIC ACID
組成式:C9 H9 Cl O2
SMILES:OC(=O)CCc1ccc(Cl)cc1
InChi:InChI=1S/C9H9ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)
定義日:2015-11-16
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:3-(4-chlorophenyl)propanoic acid
XYY
XYY
表記:(3s)-{4-Chloro-3-[(N-methylmethanesulfonamido) methyl]phenyl}-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl) propanoic acid
組成式:C19 H21 Cl N4 O4 S
SMILES:CN(Cc1cc(ccc1Cl)[CH](CC(O)=O)c2ccc3n(C)nnc3c2)[S](C)(=O)=O
InChi:InChI=1S/C19H21ClN4O4S/c1-23(29(3,27)28)11-14-8-12(4-6-16(14)20)15(10-19(25)26)13-5-7-18-17(9-13)21-22-24(18)2/h4-9,15H,10-11H2,1-3H3,(H,25,26)/t15-/m0/s1
定義日:2015-11-17
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:(3S)-3-[4-chloranyl-3-[[methyl(methylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
S3N
S3N
表記:7-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one
組成式:C20 H16 F3 N3 O2
SMILES:FC(F)(F)c1ccc(cc1)C(=O)[CH]2CNC[CH]2c3ccc4C(=O)NC=Nc4c3
InChi:InChI=1S/C20H16F3N3O2/c21-20(22,23)13-4-1-11(2-5-13)18(27)16-9-24-8-15(16)12-3-6-14-17(7-12)25-10-26-19(14)28/h1-7,10,15-16,24H,8-9H2,(H,25,26,28)/t15-,16+/m1/s1
定義日:2015-04-09
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:7-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one
XMS
XMS
表記:(3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
組成式:C16 H14 Cl N3 O2
SMILES:Cn1nnc2cc(ccc12)[CH](CC(O)=O)c3ccc(Cl)cc3
InChi:InChI=1S/C16H14ClN3O2/c1-20-15-7-4-11(8-14(15)18-19-20)13(9-16(21)22)10-2-5-12(17)6-3-10/h2-8,13H,9H2,1H3,(H,21,22)/t13-/m0/s1
定義日:2015-11-17
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:(3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
WY3
WY3
表記:7-HYDROXY-4-(MORPHOLINOMETHYL)CHROMEN-2-ONE
組成式:C14 H15 N O4
SMILES:Oc1ccc2C(=CC(=O)Oc2c1)CN3CCOCC3
InChi:InChI=1S/C14H15NO4/c16-11-1-2-12-10(7-14(17)19-13(12)8-11)9-15-3-5-18-6-4-15/h1-2,7-8,16H,3-6,9H2
定義日:2015-09-07
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:4-(morpholin-4-ylmethyl)-7-oxidanyl-chromen-2-one
IY5
IY5
表記:8-HYDROXY-2-[4-(TRIFLUOROMETHYL)PHENYL]-3,4-DIHYDROQUINAZOLIN-4-ONE
組成式:C15 H9 F3 N2 O2
SMILES:Oc1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)(F)F
InChi:InChI=1S/C15H9F3N2O2/c16-15(17,18)9-6-4-8(5-7-9)13-19-12-10(14(22)20-13)2-1-3-11(12)21/h1-7,21H,(H,19,20,22)
定義日:2015-03-27
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:8-oxidanyl-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
ZXC
ZXC
表記:N-(9H-purin-6-yl)thiophene-2-carboxamide
組成式:C10 H7 N5 O S
SMILES:O=C(Nc1ncnc2[nH]cnc12)c3sccc3
InChi:InChI=1S/C10H7N5OS/c16-10(6-2-1-3-17-6)15-9-7-8(12-4-11-7)13-5-14-9/h1-5H,(H2,11,12,13,14,15,16)
定義日:2015-09-07
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:N-(9H-purin-6-yl)thiophene-2-carboxamide
0PL
0PL
表記:(3S)-3-{4-Chloro-3-[(N-methylbenzenesulfonamido) methyl]phenyl}-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)propanoic acid
組成式:C24 H23 Cl N4 O4 S
SMILES:CN(Cc1cc(ccc1Cl)[CH](CC(O)=O)c2ccc3n(C)nnc3c2)[S](=O)(=O)c4ccccc4
InChi:InChI=1S/C24H23ClN4O4S/c1-28(34(32,33)19-6-4-3-5-7-19)15-18-12-16(8-10-21(18)25)20(14-24(30)31)17-9-11-23-22(13-17)26-27-29(23)2/h3-13,20H,14-15H2,1-2H3,(H,30,31)/t20-/m0/s1
定義日:2015-11-17
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:(3S)-3-[4-chloranyl-3-[[methyl(phenylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
L6I
L6I
表記:(3S)-3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-(4-methyl-3-(((R)-4-methyl-1,1-dioxido-3,4-dihydro-2H-benzo[b][1,4,5]oxathiazepin-2-yl)methyl)phenyl)propanoic acid
組成式:C28 H30 N4 O6 S
SMILES:COc1cc(cc2nnn(C)c12)[CH](CC(O)=O)c3ccc(C)c(CN4C[CH](C)Oc5ccccc5[S]4(=O)=O)c3
InChi:InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)16-32-15-18(2)38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)/t18-,22+/m1/s1
定義日:2015-11-17
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:(3S)-3-(7-methoxy-1-methyl-benzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-bis(oxidanylidene)-3,4-dihydro-5,1$l^{6},2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid
5D5
5D5
表記:2-{[(3alpha,5beta,7alpha,8alpha,14beta,17alpha)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid
組成式:C26 H45 N O6 S
SMILES:C1C4(C(CC(C1)O)CC(O)C3C2C(C(C(CCC(=O)NCCS(=O)(O)=O)C)CC2)(C)CCC34)C
InChi:InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
定義日:2015-09-08
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:2-{[(3alpha,5beta,7alpha,8alpha,14beta,17alpha)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid
8AZ
8AZ
表記:8-aza-nebularine-5'-monophosphate
組成式:C9 H14 N5 O8 P
SMILES:O[CH]1NC=Nc2n(nnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
InChi:InChI=1S/C9H14N5O8P/c15-5-3(1-21-23(18,19)20)22-9(6(5)16)14-7-4(12-13-14)8(17)11-2-10-7/h2-3,5-6,8-9,15-17H,1H2,(H,10,11)(H2,18,19,20)/t3-,5-,6-,8-,9-/m1/s1
定義日:2015-10-27
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-[(7~{R})-7-oxidanyl-6,7-dihydro-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methyl dihydrogen phosphate
8BQ
8BQ
表記:7-[(3S,4R)-4-(3-fluorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one
組成式:C19 H16 F N3 O2
SMILES:Fc1cccc(c1)C(=O)[CH]2CNC[CH]2c3ccc4C(=O)NC=Nc4c3
InChi:InChI=1S/C19H16FN3O2/c20-13-3-1-2-12(6-13)18(24)16-9-21-8-15(16)11-4-5-14-17(7-11)22-10-23-19(14)25/h1-7,10,15-16,21H,8-9H2,(H,22,23,25)/t15-,16+/m1/s1
定義日:2015-04-09
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:7-[(3S,4R)-4-(3-fluorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one
NVV
NVV
表記:7-[(3S,4R)-4-(3-iodanylphenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one
組成式:C19 H16 I N3 O2
SMILES:Ic1cccc(c1)C(=O)[CH]2CNC[CH]2c3ccc4C(=O)NC=Nc4c3
InChi:InChI=1S/C19H16IN3O2/c20-13-3-1-2-12(6-13)18(24)16-9-21-8-15(16)11-4-5-14-17(7-11)22-10-23-19(14)25/h1-7,10,15-16,21H,8-9H2,(H,22,23,25)/t15-,16+/m1/s1
定義日:2015-04-08
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:7-[(3S,4R)-4-(3-iodanylphenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one
2ZI
2ZI
表記:8-methyl-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
組成式:C16 H11 F3 N2 O
SMILES:Cc1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)(F)F
InChi:InChI=1S/C16H11F3N2O/c1-9-3-2-4-12-13(9)20-14(21-15(12)22)10-5-7-11(8-6-10)16(17,18)19/h2-8H,1H3,(H,20,21,22)
定義日:2015-03-19
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:8-methyl-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
68P
68P
表記:(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
組成式:C20 H21 F N2 O
SMILES:c1(ccc(cc1)F)C3(OCc2c3ccc(C#N)c2)CCCN(C)C
InChi:InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1
定義日:2016-02-17
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
68U
68U
表記:N-methyl-8-(1-methyl-2,2-dioxo-2,3-dihydro-1H-2lambda~6~,1-benzothiazol-5-yl)-1,6-naphthyridine-2-carboxamide
組成式:C18 H16 N4 O3 S
SMILES:CNC(=O)c1ccc4c(n1)c(c3cc2CS(=O)(N(c2cc3)C)=O)cnc4
InChi:InChI=1S/C18H16N4O3S/c1-19-18(23)15-5-3-12-8-20-9-14(17(12)21-15)11-4-6-16-13(7-11)10-26(24,25)22(16)2/h3-9H,10H2,1-2H3,(H,19,23)
定義日:2016-02-18
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:N-methyl-8-(1-methyl-2,2-dioxo-2,3-dihydro-1H-2lambda~6~,1-benzothiazol-5-yl)-1,6-naphthyridine-2-carboxamide
69D
69D
表記:(1S)-1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile
組成式:C20 H21 Br N2 O
SMILES:C1(c2c(CO1)cc(cc2)C#N)(c3ccc(cc3)Br)CCCN(C)C
InChi:InChI=1S/C20H21BrN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1
定義日:2016-02-19
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:(1S)-1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile
B6K
B6K
表記:Biphenyl 3,3',4,4',5,5'-hexakisphosphate
組成式:C12 H16 O24 P6
SMILES:O[P](O)(=O)Oc1cc(cc(O[P](O)(O)=O)c1O[P](O)(O)=O)c2cc(O[P](O)(O)=O)c(O[P](O)(O)=O)c(O[P](O)(O)=O)c2
InChi:InChI=1S/C12H16O24P6/c13-37(14,15)31-7-1-5(2-8(32-38(16,17)18)11(7)35-41(25,26)27)6-3-9(33-39(19,20)21)12(36-42(28,29)30)10(4-6)34-40(22,23)24/h1-4H,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)
定義日:2015-07-07
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:[2,3-diphosphonooxy-5-(3,4,5-triphosphonooxyphenyl)phenyl] dihydrogen phosphate

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